CID 175468

12-bromododecanoic acid

Structural Information

Molecular Formula
C12H23BrO2
SMILES
C(CCCCCC(=O)O)CCCCCBr
InChI
InChI=1S/C12H23BrO2/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h1-11H2,(H,14,15)
InChIKey
YYKBWYBUCFHYPR-UHFFFAOYSA-N
Compound name
12-bromododecanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

7
References

920
Patents

278.08813 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.09541 162.8
[M+Na]+ 301.07735 170.6
[M-H]- 277.08085 163.3
[M+NH4]+ 296.12195 181.9
[M+K]+ 317.05129 158.7
[M+H-H2O]+ 261.08539 162.3
[M+HCOO]- 323.08633 180.3
[M+CH3COO]- 337.10198 196.1
[M+Na-2H]- 299.06280 165.8
[M]+ 278.08758 184.0
[M]- 278.08868 184.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe